USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 67 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 18 HIS : no HD1:sc= -2.21! C(o=-2.2!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.771 -0.902 -2.912 1.00 0.00 N ATOM 256 CA ALA A 16 7.079 -0.325 -3.164 1.00 0.00 C ATOM 257 C ALA A 16 7.668 0.270 -1.888 1.00 0.00 C ATOM 258 O ALA A 16 8.866 0.185 -1.652 1.00 0.00 O ATOM 259 CB ALA A 16 6.975 0.766 -4.236 1.00 0.00 C ATOM 0 HA ALA A 16 7.737 -1.120 -3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.961 1.193 -4.418 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.591 0.333 -5.160 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.299 1.549 -3.894 1.00 0.00 H new ATOM 265 N LEU A 17 6.807 0.868 -1.079 1.00 0.00 N ATOM 266 CA LEU A 17 7.220 1.503 0.173 1.00 0.00 C ATOM 267 C LEU A 17 8.334 0.710 0.838 1.00 0.00 C ATOM 268 O LEU A 17 9.399 1.242 1.172 1.00 0.00 O ATOM 269 CB LEU A 17 5.987 1.644 1.093 1.00 0.00 C ATOM 270 CG LEU A 17 6.280 1.144 2.519 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.534 2.021 3.525 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.804 -0.304 2.668 1.00 0.00 C ATOM 0 H LEU A 17 5.806 0.929 -1.266 1.00 0.00 H new ATOM 0 HA LEU A 17 7.620 2.496 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.678 2.689 1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.154 1.080 0.674 1.00 0.00 H new ATOM 0 HG LEU A 17 7.353 1.195 2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.739 1.670 4.536 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.868 3.054 3.425 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.463 1.965 3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.013 -0.654 3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.731 -0.355 2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.328 -0.935 1.950 1.00 0.00 H new ATOM 284 N HIS A 18 8.082 -0.559 1.013 1.00 0.00 N ATOM 285 CA HIS A 18 9.065 -1.443 1.629 1.00 0.00 C ATOM 286 C HIS A 18 10.200 -1.701 0.664 1.00 0.00 C ATOM 287 O HIS A 18 11.378 -1.593 1.010 1.00 0.00 O ATOM 288 CB HIS A 18 8.395 -2.749 2.025 1.00 0.00 C ATOM 289 CG HIS A 18 8.152 -3.594 0.819 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.994 -4.628 0.459 1.00 0.00 N ATOM 291 CD2 HIS A 18 7.154 -3.569 -0.110 1.00 0.00 C ATOM 292 CE1 HIS A 18 8.491 -5.183 -0.660 1.00 0.00 C ATOM 293 NE2 HIS A 18 7.366 -4.572 -1.049 1.00 0.00 N ATOM 0 H HIS A 18 7.210 -1.014 0.742 1.00 0.00 H new ATOM 0 HA HIS A 18 9.472 -0.970 2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.024 -3.288 2.734 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.451 -2.543 2.529 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.326 -2.876 -0.115 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.940 -6.017 -1.179 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.788 -4.794 -1.860 1.00 0.00 H new ATOM 302 N LEU A 19 9.829 -2.011 -0.559 1.00 0.00 N ATOM 303 CA LEU A 19 10.812 -2.257 -1.597 1.00 0.00 C ATOM 304 C LEU A 19 11.725 -1.052 -1.686 1.00 0.00 C ATOM 305 O LEU A 19 12.900 -1.165 -2.025 1.00 0.00 O ATOM 306 CB LEU A 19 10.109 -2.493 -2.939 1.00 0.00 C ATOM 307 CG LEU A 19 11.118 -2.402 -4.091 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.736 -3.402 -5.186 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.116 -0.978 -4.670 1.00 0.00 C ATOM 0 H LEU A 19 8.859 -2.099 -0.861 1.00 0.00 H new ATOM 0 HA LEU A 19 11.396 -3.146 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.632 -3.473 -2.940 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.319 -1.755 -3.079 1.00 0.00 H new ATOM 0 HG LEU A 19 12.115 -2.637 -3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.453 -3.337 -6.004 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.744 -4.412 -4.776 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.738 -3.170 -5.559 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.834 -0.917 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.120 -0.738 -5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.393 -0.268 -3.891 1.00 0.00 H new ATOM 321 N ALA A 20 11.168 0.098 -1.345 1.00 0.00 N ATOM 322 CA ALA A 20 11.929 1.332 -1.359 1.00 0.00 C ATOM 323 C ALA A 20 13.057 1.202 -0.364 1.00 0.00 C ATOM 324 O ALA A 20 14.229 1.432 -0.683 1.00 0.00 O ATOM 325 CB ALA A 20 11.041 2.528 -0.992 1.00 0.00 C ATOM 0 H ALA A 20 10.195 0.201 -1.056 1.00 0.00 H new ATOM 0 HA ALA A 20 12.322 1.506 -2.361 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.635 3.441 -1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.227 2.611 -1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.629 2.382 0.007 1.00 0.00 H new ATOM 331 N LEU A 21 12.693 0.797 0.843 1.00 0.00 N ATOM 332 CA LEU A 21 13.678 0.589 1.895 1.00 0.00 C ATOM 333 C LEU A 21 14.601 -0.538 1.473 1.00 0.00 C ATOM 334 O LEU A 21 15.805 -0.494 1.704 1.00 0.00 O ATOM 335 CB LEU A 21 12.992 0.225 3.216 1.00 0.00 C ATOM 336 CG LEU A 21 12.628 1.497 3.985 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.663 2.335 3.150 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.946 1.115 5.300 1.00 0.00 C ATOM 0 H LEU A 21 11.729 0.607 1.118 1.00 0.00 H new ATOM 0 HA LEU A 21 14.244 1.508 2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.094 -0.361 3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.653 -0.398 3.819 1.00 0.00 H new ATOM 0 HG LEU A 21 13.533 2.070 4.189 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.402 3.242 3.696 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.137 2.604 2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.759 1.759 2.951 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.685 2.019 5.851 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.041 0.545 5.088 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.625 0.508 5.899 1.00 0.00 H new ATOM 350 N ALA A 22 14.007 -1.538 0.843 1.00 0.00 N ATOM 351 CA ALA A 22 14.756 -2.693 0.361 1.00 0.00 C ATOM 352 C ALA A 22 15.767 -2.274 -0.699 1.00 0.00 C ATOM 353 O ALA A 22 16.944 -2.633 -0.632 1.00 0.00 O ATOM 354 CB ALA A 22 13.798 -3.733 -0.230 1.00 0.00 C ATOM 0 H ALA A 22 13.006 -1.576 0.652 1.00 0.00 H new ATOM 0 HA ALA A 22 15.290 -3.129 1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.368 -4.591 -0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.095 -4.058 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.249 -3.291 -1.061 1.00 0.00 H new ATOM 360 N LEU A 23 15.294 -1.518 -1.678 1.00 0.00 N ATOM 361 CA LEU A 23 16.151 -1.045 -2.763 1.00 0.00 C ATOM 362 C LEU A 23 17.255 -0.163 -2.214 1.00 0.00 C ATOM 363 O LEU A 23 18.445 -0.456 -2.366 1.00 0.00 O ATOM 364 CB LEU A 23 15.323 -0.247 -3.781 1.00 0.00 C ATOM 365 CG LEU A 23 15.258 -1.002 -5.111 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.422 -2.277 -4.945 1.00 0.00 C ATOM 367 CD2 LEU A 23 14.612 -0.108 -6.166 1.00 0.00 C ATOM 0 H LEU A 23 14.322 -1.217 -1.747 1.00 0.00 H new ATOM 0 HA LEU A 23 16.594 -1.911 -3.255 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.316 -0.085 -3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.768 0.736 -3.933 1.00 0.00 H new ATOM 0 HG LEU A 23 16.267 -1.272 -5.423 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.379 -2.810 -5.895 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.880 -2.916 -4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.412 -2.012 -4.632 1.00 0.00 H new ATOM 0 HD21 LEU A 23 14.564 -0.642 -7.115 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.604 0.160 -5.848 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.206 0.798 -6.289 1.00 0.00 H new